[Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen

[Madhurya Chandel]

Dear Sir,

Thank you so much for your reply.
As per the output file the molecule is converged and other details are also
there but how can I check whether that statement is correct or not in my
case?


With regards
Madhurya
BITS Pilani Goa campsu

On Thu, Sep 14, 2017 at 11:38 PM, Stefano de Gironcoli <degironc at sissa.it>
wrote:

> Are you close to solution ?
> Does that comment seams to apply to your case ? You are the only one that
> can tell this.
>
> stefano
> (sent from my phone)
>
> On 14 Sep 2017, at 19:52, Madhurya Chandel <madhurya.svnit at gmail.com>
> wrote:
>
> Respected user/admin,
>
> After running one input file for 8 days I have received on error
>
> *Error in routine bfgs (1):*
>
> *     dE0s is positive which should never happen.*
>
>
> *Regarding this, on Forum someone has answered  that *
>
>
> *"This kind of errors invariably happens when you are very close to the
> minimum and you have some numerical noise on forces. It is useless in my
> opinion to insist: your system is sufficiently relaxed".*
>
> *Is there any solution or have to continue with the above mention
> statement only?*
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>
> *I have tried twice with same input file but getting same error. *
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> *The input file is *
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> *&CONTROL                       title = CuF ,                 calculation
> = 'vc-relax' ,                restart_mode = 'from_scratch'
> ,                  wf_collect = .false. ,                      outdir =
> '/home/f2013877/QE/Madhurya/' ,                      wfcdir =
> '/home/f2013877/QE/Madhurya/' ,                  pseudo_dir =
> '/home/f2013877/QE/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'
> ,                      prefix = 'pwscf' ,                   verbosity =
> 'low' ,                       nstep = 500 , / &SYSTEM
> ibrav = 2,                   celldm(1) =
> 15.8170076626d0,                         nat = 3,
> ntyp = 3,                     ecutwfc = 50 ,                     ecutrho =
> 500 ,                        nbnd = 100,                   input_dft = pbe
> ,                 occupations = 'smearing' ,                     degauss =
> 0.005d0 ,                    smearing = 'methfessel-paxton'
> ,                       nspin = 2 ,   starting_magnetization(1) = 0.1,
> starting_magnetization(2) = 0.5,                    vdw_corr = 'grimme-d2'
> , / &ELECTRONS            electron_maxstep = 800,
> scf_must_converge = .false. ,                    conv_thr = 1d-06
> ,                 mixing_mode = 'local-TF' ,                 mixing_beta =
> 0.07d0 ,             diagonalization = 'cg' , / &IONS
> ion_dynamics = 'bfgs' , / &CELL               cell_dynamics = 'bfgs'
> ,                 cell_factor = 1.2D0 , /ATOMIC_SPECIES   Cu   63.54600
> Cu.pbe-dn-rrkjus_psl.1.0.0.UPF    Fe   55.84500
> Fe.pbe-n-rrkjus_psl.1.0.0.UPF     O   15.99940
> O.pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal    Cu
> 0.000000000    0.000000000    0.000000000       Fe      0.625000000
> 0.625000000    0.625000000        O      0.387000000    0.387000000
> 0.387000000    K_POINTS automatic   8 8 8   0 0 0 *
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>
> *waiting for the reply. *
>
> *Thanking you*
>
> With regards
>
> *Madhurya Chandel*
>
> *Research Scholar *
>
> *Department of Chemistry *
>
> *BITS PILANI, GOA campus*
>
> *+91-7507546773*
>
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-- 

*Madhurya Chandel*

*Research Scholar *

*Department of Chemistry *

*BITS PILANI, GOA campus*

*+91-7507546773*
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